external modes.
It has an interface to several packages, including Quantum Espresso,
VASP, CRYSTAL, AbInit and CASTEP.
John
Subject:
[QE-users] IR calculation for oriented single crystal
From:
Zack Gainsforth
Date:
18/03/2022, 05:23
To:
Quantum ESPRESSO users Forum
Hi All,
I have set up a
Hello Zack,
the code that computes the IR cross sections is in subroutine RamanIR at line
150 of file LR_Modules/dynmatsub.f90. If you ignore the Raman parts, it is
literally 10 lines:
do nu = 1,3*nat
do ipol=1,3
polar(ipol)=0.0d0
end do
do na=1,nat
do ipol=1,3
do jpol=1,3
polar(ipol) = polar(ip
Hi All,
I have set up a calculation using pw.x -> ph.x -> dynmat.x successfully and
plotted myself an IR spectrum. The match to the experimental spectrum is good.
However, this is an IR spectrum assuming a powder where the photons are
exciting all the modes. I’d now like to calculate the spe